Task 38644560
| Name | shp2_A05_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2241_5 |
| Workunit | 31589610 |
| Created | 8 May 2026, 21:51:27 UTC |
| Sent | 8 May 2026, 21:51:32 UTC |
| Report deadline | 13 May 2026, 21:51:32 UTC |
| Received | 9 May 2026, 5:27:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 1 hours 50 min 45 sec |
| CPU time | 1 hours 50 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,990.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 920.21 MB |
| Peak swap size | 10.21 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:37:11 (2568): wrapper (7.9.26016): starting
05:37:11 (2568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
05:37:13 (2568): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:13 (2568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
07:26:38 (2568): C:/Windows/system32/cmd.exe exited; CPU time 6645.156250
07:26:38 (2568): app exit status: 0x16
07:26:38 (2568): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 104332783 bytes.
Dumping objects ->
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{3835519} normal block at 0x0000027AACA25200, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x0000027AACA25270, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835497} normal block at 0x0000027AACA25430, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835486} normal block at 0x0000027AAAC76970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835455} normal block at 0x0000027AAC9CACF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835442} normal block at 0x0000027AAAC6EE80, 8 bytes long.
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{3833967} normal block at 0x0000027AAAC6EB60, 8 bytes long.
Data: < E¢¬z > 20 45 A2 AC 7A 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027AAAC625B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000027AAAC640A0, 80 bytes long.
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{299} normal block at 0x0000027AAAC77560, 16 bytes long.
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{298} normal block at 0x0000027AAAC77A60, 16 bytes long.
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{297} normal block at 0x0000027AAAC72DD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000027AAAC773D0, 16 bytes long.
Data: <ø}Ǫz > F8 7D C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027AAAC76F70, 16 bytes long.
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{292} normal block at 0x0000027AAAC76A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000027AAAC776F0, 16 bytes long.
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{290} normal block at 0x0000027AAAC73130, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000027AAAC77240, 16 bytes long.
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{287} normal block at 0x0000027AAAC77740, 16 bytes long.
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{286} normal block at 0x0000027AAAC77A10, 16 bytes long.
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{285} normal block at 0x0000027AAAC76E30, 16 bytes long.
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{284} normal block at 0x0000027AAAC771A0, 16 bytes long.
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{283} normal block at 0x0000027AAAC779C0, 16 bytes long.
Data: <È Æªz > C8 06 C6 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027AAAC72D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000027AAAC774C0, 16 bytes long.
Data: <  ƪz > A0 06 C6 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027AAAC606A0, 320 bytes long.
Data: <ÀtǪz p-Ǫz > C0 74 C7 AA 7A 02 00 00 70 2D C7 AA 7A 02 00 00
{279} normal block at 0x0000027AAAC77150, 16 bytes long.
Data: <`}Ǫz > 60 7D C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027AAAC776A0, 16 bytes long.
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{277} normal block at 0x0000027AAAC72D10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000027AAAC77290, 16 bytes long.
Data: < }Ǫz > 10 7D C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027AAAC72E30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000027AAAC77330, 16 bytes long.
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{273} normal block at 0x0000027AAAC770B0, 16 bytes long.
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{272} normal block at 0x0000027AAAC77600, 16 bytes long.
Data: < |Ǫz > 08 7C C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027AAAC77920, 16 bytes long.
Data: <à{Ǫz > E0 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027AAAC771F0, 16 bytes long.
Data: <¸{Ǫz > B8 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027AAAC777E0, 16 bytes long.
Data: < {Ǫz > 90 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027AAAC77880, 16 bytes long.
Data: <ÀcǪz > C0 63 C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027AAAC763C0, 40 bytes long.
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{265} normal block at 0x0000027AAAC77470, 16 bytes long.
Data: <p{Ǫz > 70 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027AAAC76DE0, 16 bytes long.
Data: <H{Ǫz > 48 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027AAAC72F50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000027AAAC77060, 16 bytes long.
Data: < {Ǫz > 20 7B C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027AAAC77B20, 992 bytes long.
Data: <`pǪz P/Ǫz > 60 70 C7 AA 7A 02 00 00 50 2F C7 AA 7A 02 00 00
{97} normal block at 0x0000027AAAC72CB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000027AAAC6EB10, 16 bytes long.
Data: <àiǪz > E0 69 C7 AA 7A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000027AAAC769E0, 40 bytes long.
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{74} normal block at 0x0000027AAAC6F7E0, 16 bytes long.
Data: < êß–ö > 80 EA DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000027AAAC6F650, 16 bytes long.
Data: <@éß–ö > 40 E9 DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000027AAAC6F4C0, 16 bytes long.
Data: <øWÜ–ö > F8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027AAAC6F5B0, 16 bytes long.
Data: <ØWÜ–ö > D8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027AAAC6F790, 16 bytes long.
Data: <P Ü–ö > 50 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027AAAC6F240, 16 bytes long.
Data: <0 Ü–ö > 30 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027AAAC6F1F0, 16 bytes long.
Data: <à Ü–ö > E0 02 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027AAAC6F150, 16 bytes long.
Data: < Ü–ö > 10 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027AAAC6F100, 16 bytes long.
Data: <p Ü–ö > 70 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027AAAC6F060, 16 bytes long.
Data: < ÀÚ–ö > 18 C0 DA 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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